USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0269 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.558 2.007 -3.945 1.00 0.00 N ATOM 2 CA CYS A 1 -1.792 2.587 -4.423 1.00 0.00 C ATOM 3 C CYS A 1 -2.740 1.464 -4.750 1.00 0.00 C ATOM 4 O CYS A 1 -3.116 1.271 -5.906 1.00 0.00 O ATOM 5 CB CYS A 1 -1.612 3.418 -5.728 1.00 0.00 C ATOM 6 SG CYS A 1 -0.688 4.978 -5.557 1.00 0.00 S ATOM 0 H3 CYS A 1 0.115 2.765 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.159 3.250 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.103 2.796 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.599 3.645 -6.130 1.00 0.00 H new ATOM 11 N VAL A 2 -3.176 0.708 -3.720 1.00 0.00 N ATOM 12 CA VAL A 2 -4.268 -0.232 -3.824 1.00 0.00 C ATOM 13 C VAL A 2 -5.098 0.061 -2.605 1.00 0.00 C ATOM 14 O VAL A 2 -4.887 1.077 -1.944 1.00 0.00 O ATOM 15 CB VAL A 2 -3.854 -1.704 -3.895 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.227 -1.980 -5.277 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.880 -2.056 -2.756 1.00 0.00 C ATOM 0 H VAL A 2 -2.762 0.748 -2.789 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.802 -0.101 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.732 -2.337 -3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.928 -3.026 -5.339 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.957 -1.765 -6.057 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.352 -1.344 -5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.601 -3.107 -2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.987 -1.437 -2.837 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.362 -1.874 -1.796 1.00 0.00 H new ATOM 27 N TRP A 3 -6.083 -0.807 -2.278 1.00 0.00 N ATOM 28 CA TRP A 3 -6.858 -0.650 -1.080 1.00 0.00 C ATOM 29 C TRP A 3 -7.040 -2.022 -0.503 1.00 0.00 C ATOM 30 O TRP A 3 -7.144 -3.008 -1.231 1.00 0.00 O ATOM 31 CB TRP A 3 -8.222 0.041 -1.321 1.00 0.00 C ATOM 32 CG TRP A 3 -8.918 0.496 -0.052 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.057 0.010 0.522 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.415 1.516 0.832 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.312 0.665 1.706 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.312 1.594 1.919 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.289 2.333 0.768 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.096 2.491 2.960 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.068 3.233 1.820 1.00 0.00 C ATOM 40 CH2 TRP A 3 -7.960 3.311 2.900 1.00 0.00 C ATOM 0 H TRP A 3 -6.341 -1.616 -2.844 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.331 0.009 -0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.071 0.904 -1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.877 -0.648 -1.855 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.671 -0.776 0.107 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.106 0.493 2.323 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.606 2.275 -0.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.783 2.554 3.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.200 3.875 1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.769 4.014 3.698 1.00 0.00 H new ATOM 51 N GLY A 4 -7.057 -2.097 0.850 1.00 0.00 N ATOM 52 CA GLY A 4 -7.217 -3.324 1.588 1.00 0.00 C ATOM 53 C GLY A 4 -5.884 -3.990 1.720 1.00 0.00 C ATOM 54 O GLY A 4 -5.735 -5.158 1.362 1.00 0.00 O ATOM 0 H GLY A 4 -6.956 -1.277 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.635 -3.119 2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.918 -3.983 1.076 1.00 0.00 H new ATOM 58 N GLY A 5 -4.883 -3.244 2.238 1.00 0.00 N ATOM 59 CA GLY A 5 -3.532 -3.719 2.365 1.00 0.00 C ATOM 60 C GLY A 5 -3.009 -3.394 3.722 1.00 0.00 C ATOM 61 O GLY A 5 -3.649 -2.704 4.515 1.00 0.00 O ATOM 0 H GLY A 5 -5.015 -2.291 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.498 -4.796 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.902 -3.260 1.603 1.00 0.00 H new ATOM 65 N ASP A 6 -1.803 -3.931 4.006 1.00 0.00 N ATOM 66 CA ASP A 6 -1.174 -3.902 5.301 1.00 0.00 C ATOM 67 C ASP A 6 -0.299 -2.687 5.419 1.00 0.00 C ATOM 68 O ASP A 6 -0.247 -2.063 6.479 1.00 0.00 O ATOM 69 CB ASP A 6 -0.271 -5.142 5.527 1.00 0.00 C ATOM 70 CG ASP A 6 -1.110 -6.418 5.426 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.023 -6.596 6.277 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.849 -7.225 4.495 1.00 0.00 O ATOM 0 H ASP A 6 -1.239 -4.407 3.302 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.973 -3.890 6.042 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.528 -5.161 4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.204 -5.084 6.506 1.00 0.00 H new ATOM 77 N CYS A 7 0.425 -2.341 4.329 1.00 0.00 N ATOM 78 CA CYS A 7 1.455 -1.329 4.341 1.00 0.00 C ATOM 79 C CYS A 7 0.978 -0.199 3.468 1.00 0.00 C ATOM 80 O CYS A 7 -0.211 0.114 3.481 1.00 0.00 O ATOM 81 CB CYS A 7 2.854 -1.885 3.951 1.00 0.00 C ATOM 82 SG CYS A 7 2.899 -2.821 2.390 1.00 0.00 S ATOM 0 H CYS A 7 0.293 -2.775 3.415 1.00 0.00 H new ATOM 0 HA CYS A 7 1.613 -0.958 5.354 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.553 -1.052 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.210 -2.530 4.755 1.00 0.00 H new ATOM 87 N THR A 8 1.896 0.476 2.733 1.00 0.00 N ATOM 88 CA THR A 8 1.610 1.702 2.023 1.00 0.00 C ATOM 89 C THR A 8 2.332 1.593 0.706 1.00 0.00 C ATOM 90 O THR A 8 3.432 1.043 0.660 1.00 0.00 O ATOM 91 CB THR A 8 2.100 2.930 2.794 1.00 0.00 C ATOM 92 OG1 THR A 8 1.575 2.921 4.117 1.00 0.00 O ATOM 93 CG2 THR A 8 1.661 4.243 2.118 1.00 0.00 C ATOM 0 H THR A 8 2.861 0.163 2.629 1.00 0.00 H new ATOM 0 HA THR A 8 0.535 1.829 1.893 1.00 0.00 H new ATOM 0 HB THR A 8 3.189 2.881 2.809 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.896 3.710 4.602 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.029 5.091 2.696 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.070 4.287 1.109 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.573 4.281 2.070 1.00 0.00 H new ATOM 101 N ASP A 9 1.745 2.137 -0.403 1.00 0.00 N ATOM 102 CA ASP A 9 2.472 2.362 -1.638 1.00 0.00 C ATOM 103 C ASP A 9 3.069 3.738 -1.469 1.00 0.00 C ATOM 104 O ASP A 9 4.072 3.890 -0.774 1.00 0.00 O ATOM 105 CB ASP A 9 1.685 2.153 -2.992 1.00 0.00 C ATOM 106 CG ASP A 9 0.263 2.675 -3.098 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.129 3.649 -2.460 1.00 0.00 O ATOM 0 H ASP A 9 0.766 2.420 -0.440 1.00 0.00 H new ATOM 0 HA ASP A 9 3.224 1.584 -1.770 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.268 2.617 -3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.660 1.083 -3.198 1.00 0.00 H new ATOM 112 N PHE A 10 2.420 4.766 -2.049 1.00 0.00 N ATOM 113 CA PHE A 10 2.683 6.157 -1.802 1.00 0.00 C ATOM 114 C PHE A 10 1.736 6.562 -0.709 1.00 0.00 C ATOM 115 O PHE A 10 0.633 6.027 -0.601 1.00 0.00 O ATOM 116 CB PHE A 10 2.386 7.043 -3.032 1.00 0.00 C ATOM 117 CG PHE A 10 3.422 6.794 -4.094 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.642 7.491 -4.073 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.194 5.850 -5.111 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.615 7.252 -5.050 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.167 5.609 -6.089 1.00 0.00 C ATOM 122 CZ PHE A 10 5.377 6.310 -6.059 1.00 0.00 C ATOM 0 H PHE A 10 1.672 4.621 -2.727 1.00 0.00 H new ATOM 0 HA PHE A 10 3.736 6.288 -1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.392 6.822 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.390 8.095 -2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.830 8.217 -3.296 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.261 5.307 -5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.549 7.794 -5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.983 4.882 -6.866 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.127 6.125 -6.813 1.00 0.00 H new ATOM 132 N LEU A 11 2.166 7.520 0.145 1.00 0.00 N ATOM 133 CA LEU A 11 1.392 7.963 1.276 1.00 0.00 C ATOM 134 C LEU A 11 0.449 9.029 0.797 1.00 0.00 C ATOM 135 O LEU A 11 0.867 10.010 0.182 1.00 0.00 O ATOM 136 CB LEU A 11 2.279 8.519 2.416 1.00 0.00 C ATOM 137 CG LEU A 11 1.533 8.908 3.718 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.810 7.712 4.372 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.494 9.580 4.718 1.00 0.00 C ATOM 0 H LEU A 11 3.064 7.994 0.049 1.00 0.00 H new ATOM 0 HA LEU A 11 0.852 7.110 1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.034 7.772 2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.807 9.397 2.045 1.00 0.00 H new ATOM 0 HG LEU A 11 0.761 9.624 3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.305 8.044 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.076 7.306 3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.537 6.940 4.623 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.949 9.845 5.624 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.300 8.890 4.968 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.913 10.481 4.270 1.00 0.00 H new ATOM 151 N GLY A 12 -0.865 8.820 1.051 1.00 0.00 N ATOM 152 CA GLY A 12 -1.919 9.698 0.603 1.00 0.00 C ATOM 153 C GLY A 12 -2.670 9.041 -0.517 1.00 0.00 C ATOM 154 O GLY A 12 -3.821 9.389 -0.779 1.00 0.00 O ATOM 0 H GLY A 12 -1.205 8.018 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.596 9.922 1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.500 10.647 0.268 1.00 0.00 H new ATOM 158 N CYS A 13 -2.024 8.075 -1.213 1.00 0.00 N ATOM 159 CA CYS A 13 -2.582 7.384 -2.350 1.00 0.00 C ATOM 160 C CYS A 13 -3.416 6.241 -1.838 1.00 0.00 C ATOM 161 O CYS A 13 -4.638 6.247 -1.970 1.00 0.00 O ATOM 162 CB CYS A 13 -1.473 6.856 -3.296 1.00 0.00 C ATOM 163 SG CYS A 13 -2.088 6.302 -4.916 1.00 0.00 S ATOM 0 H CYS A 13 -1.082 7.764 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.193 8.077 -2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.734 7.643 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.959 6.026 -2.810 1.00 0.00 H new ATOM 168 N GLY A 14 -2.757 5.235 -1.224 1.00 0.00 N ATOM 169 CA GLY A 14 -3.459 4.101 -0.691 1.00 0.00 C ATOM 170 C GLY A 14 -2.460 3.232 -0.004 1.00 0.00 C ATOM 171 O GLY A 14 -1.344 3.658 0.292 1.00 0.00 O ATOM 0 H GLY A 14 -1.745 5.206 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.231 4.423 0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.960 3.552 -1.488 1.00 0.00 H new ATOM 175 N THR A 15 -2.852 1.967 0.268 1.00 0.00 N ATOM 176 CA THR A 15 -2.077 0.981 0.925 1.00 0.00 C ATOM 177 C THR A 15 -1.271 0.232 -0.109 1.00 0.00 C ATOM 178 O THR A 15 -1.341 0.523 -1.299 1.00 0.00 O ATOM 179 CB THR A 15 -3.017 0.030 1.644 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.030 -0.486 0.785 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.675 0.757 2.835 1.00 0.00 C ATOM 0 H THR A 15 -3.776 1.623 0.005 1.00 0.00 H new ATOM 0 HA THR A 15 -1.400 1.437 1.648 1.00 0.00 H new ATOM 0 HB THR A 15 -2.422 -0.814 1.993 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.838 -0.674 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.350 0.074 3.351 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.903 1.095 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.238 1.616 2.471 1.00 0.00 H new ATOM 189 N ALA A 16 -0.492 -0.769 0.343 1.00 0.00 N ATOM 190 CA ALA A 16 0.092 -1.762 -0.516 1.00 0.00 C ATOM 191 C ALA A 16 -0.089 -3.037 0.234 1.00 0.00 C ATOM 192 O ALA A 16 -0.346 -3.028 1.436 1.00 0.00 O ATOM 193 CB ALA A 16 1.580 -1.538 -0.837 1.00 0.00 C ATOM 0 H ALA A 16 -0.261 -0.894 1.329 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.389 -1.741 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.935 -2.335 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.704 -0.577 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.157 -1.543 0.088 1.00 0.00 H new ATOM 199 N TRP A 17 0.016 -4.180 -0.477 1.00 0.00 N ATOM 200 CA TRP A 17 -0.282 -5.475 0.077 1.00 0.00 C ATOM 201 C TRP A 17 0.973 -5.985 0.719 1.00 0.00 C ATOM 202 O TRP A 17 1.081 -5.985 1.944 1.00 0.00 O ATOM 203 CB TRP A 17 -0.814 -6.456 -1.000 1.00 0.00 C ATOM 204 CG TRP A 17 -2.156 -6.023 -1.575 1.00 0.00 C ATOM 205 CD1 TRP A 17 -3.221 -5.494 -0.903 1.00 0.00 C ATOM 206 CD2 TRP A 17 -2.540 -6.069 -2.961 1.00 0.00 C ATOM 207 NE1 TRP A 17 -4.246 -5.201 -1.767 1.00 0.00 N ATOM 208 CE2 TRP A 17 -3.853 -5.550 -3.041 1.00 0.00 C ATOM 209 CE3 TRP A 17 -1.864 -6.499 -4.100 1.00 0.00 C ATOM 210 CZ2 TRP A 17 -4.510 -5.458 -4.264 1.00 0.00 C ATOM 211 CZ3 TRP A 17 -2.529 -6.404 -5.332 1.00 0.00 C ATOM 212 CH2 TRP A 17 -3.832 -5.892 -5.413 1.00 0.00 C ATOM 0 H TRP A 17 0.312 -4.208 -1.453 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.078 -5.392 0.816 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.085 -6.534 -1.807 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.914 -7.450 -0.563 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.252 -5.329 0.164 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -5.145 -4.794 -1.510 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.860 -6.893 -4.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.513 -5.064 -4.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.029 -6.730 -6.232 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.321 -5.831 -6.374 1.00 0.00 H new ATOM 223 N ILE A 18 1.965 -6.389 -0.104 1.00 0.00 N ATOM 224 CA ILE A 18 3.272 -6.771 0.368 1.00 0.00 C ATOM 225 C ILE A 18 4.161 -5.565 0.236 1.00 0.00 C ATOM 226 O ILE A 18 3.971 -4.723 -0.643 1.00 0.00 O ATOM 227 CB ILE A 18 3.873 -7.968 -0.361 1.00 0.00 C ATOM 228 CG1 ILE A 18 3.928 -7.768 -1.899 1.00 0.00 C ATOM 229 CG2 ILE A 18 3.047 -9.208 0.048 1.00 0.00 C ATOM 230 CD1 ILE A 18 4.618 -8.916 -2.645 1.00 0.00 C ATOM 0 H ILE A 18 1.860 -6.452 -1.117 1.00 0.00 H new ATOM 0 HA ILE A 18 3.181 -7.098 1.404 1.00 0.00 H new ATOM 0 HB ILE A 18 4.916 -8.098 -0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.912 -7.658 -2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.452 -6.838 -2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.444 -10.091 -0.453 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.107 -9.345 1.128 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.006 -9.064 -0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.619 -8.706 -3.715 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.645 -9.013 -2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.081 -9.846 -2.458 1.00 0.00 H new ATOM 242 N CYS A 19 5.148 -5.461 1.149 1.00 0.00 N ATOM 243 CA CYS A 19 6.164 -4.440 1.125 1.00 0.00 C ATOM 244 C CYS A 19 7.414 -5.153 1.534 1.00 0.00 C ATOM 245 O CYS A 19 8.423 -5.103 0.832 1.00 0.00 O ATOM 246 CB CYS A 19 5.909 -3.251 2.088 1.00 0.00 C ATOM 247 SG CYS A 19 4.591 -2.150 1.489 1.00 0.00 S ATOM 0 H CYS A 19 5.245 -6.108 1.932 1.00 0.00 H new ATOM 0 HA CYS A 19 6.201 -3.985 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.640 -3.634 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.830 -2.680 2.209 1.00 0.00 H new ATOM 252 N VAL A 20 7.356 -5.857 2.687 1.00 0.00 N ATOM 253 CA VAL A 20 8.448 -6.645 3.207 1.00 0.00 C ATOM 254 C VAL A 20 8.406 -8.063 2.604 1.00 0.00 C ATOM 255 O VAL A 20 7.405 -8.415 1.924 1.00 0.00 O ATOM 256 CB VAL A 20 8.433 -6.737 4.729 1.00 0.00 C ATOM 257 CG1 VAL A 20 8.687 -5.329 5.307 1.00 0.00 C ATOM 258 CG2 VAL A 20 7.105 -7.341 5.237 1.00 0.00 C ATOM 259 OXT VAL A 20 9.395 -8.813 2.825 1.00 0.00 O ATOM 0 H VAL A 20 6.525 -5.880 3.278 1.00 0.00 H new ATOM 0 HA VAL A 20 9.370 -6.140 2.920 1.00 0.00 H new ATOM 0 HB VAL A 20 9.223 -7.407 5.069 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.680 -5.376 6.396 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.656 -4.965 4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.905 -4.650 4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.123 -7.395 6.326 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.274 -6.712 4.918 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.980 -8.343 4.826 1.00 0.00 H new TER 269 VAL A 20